3014283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 20 21 16 41 6 6 7 7 19 20 9 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 17 18 34 35 19 20 36 37 38 39 21 21 40 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -1.0982 -4.8237 -3.1376 -2.8498 -4.6324 -3.6772 -3.4819 2.872 3.9991 1.4487 5.3983 0.3656 6.4805 -1.0169 7.8804 -1.6867 -1.5983 8.9589 -2.9649 -2.8764 -3.5598 3.0207 2.963 3.8907 3.8844 1.3453 1.3084 5.5387 5.4925 0.5016 0.4831 6.3486 6.3719 8.0034 8.0112 -1.045 8.8759 9.9515 8.8838 -4.5562 -0.1349 2.3311 2.1326 3.3482 -3.6652 -2.6629 2.2362 -2.6234 -0.0491 -0.1179 -0.0094 -0.0687 0.001 -0.0498 -0.0518 -0.0337 1.1208 -1.2919 -0.0497 1.0522 -1.3603 -0.1882 0.8413 -0.9139 -1.0373 0.7199 0.8732 -0.8814 -0.938 0.8263 -0.8737 0.8585 0.8319 -0.9328 0.8599 -0.9047 -2.1915 0.8249 -0.0365 -0.9494 -0.2451 2.2431 0.6578 -0.9579 -0.2522 0.0347 -0.7632 -0.4616 -0.2643 0.8318 -0.2032 0.267 0.4143 1.3485 -0.6675 0.7485 -0.0536 0.4301 0.5242 -1.1251 -0.1243 -0.03 -0.3543 1.4559 1.5014 -0.7914 -0.9023 -0.3764 -0.3849 1.0678 1.041 1.9995 2.0215 -1.3063 -1.309 0.5693 0.5991 0.7825 -1.7781 -0.6641 -1.7441 -0.7863 0.7214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFE8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.9283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18271249318685106729 10411042 1 18121781896857522003 10595046 47 18334576867723318978 11089746 13 17749111111051847740 11315181 36 17458350779734292530 12091667 2 18113907065692668890 12954195 1 18341325643992436483 13288520 33 18343585174193626442 13631057 29 18342457079769803986 14508225 48 18266445685331907205 15716309 27 13398630542211632680 16992828 155 17314785205296196668 17870717 6 18272933812477483798 18643901 69 18201444713444235111 18927931 339 18410577322462853242 19427546 20 18333447651426653007 19489759 90 18409169918152397170 20871999 31 18410001148684558899 21267235 1 18338238283724027971 21307412 95 18127399267320040223 21426921 1 18410292518996770825 21756936 100 17385448695650919577 22393880 68 18412538821727136058 2297311 6 18341613754092564202 23402539 116 18334293167647561348 23557571 272 18343585152628852739 23559900 14 18272362071380460672 328310 630 16516263919946206972 335352 9 18411411822646158775 4169191 19 16154853404477912540 531348 171 18337110060540526106 6327066 14 17970903363292482237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.86 18.35 2.93 0.97 53.93 0.58 -0.07 0.71 7.41 -8.08 0.56 0.37 -0.06 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 794.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 85 32 4 114 110 52 90 50 84 104 88 35 36 111 101 45 115 75 41 113 10 109 37 20 57 5 70 98 39 76 82 16 46 87 96 63 66 95 73 108 69 105 34 43 27 91 55 11 60 61 22 48 89 106 28 80 53 77 2 81 30 31 33 26 99 29 42 79 21 24 62 64 74 6 9 94 83 7 18 100 56 103 59 40 71 8 14 65 72 97 13 68 23 3 49 51 58 38 47 102 93 19 15 92 107 78 12 54 67 25 44 86 17 112 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 12 0.14 14 -0.14 16 0.08 17 -0.15 19 0.13 2 -0.52 20 0.13 21 -0.15 3 -0.52 36 0.15 4 -0.52 40 0.15 41 0.45 5 -0.52 6 0.91 7 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 14 16 17 19 20 21 rings 21 0 0 0 0 0 0 0 1 6